ethyl 4-(2-{[2-(methoxymethyl)piperidin-1-yl]methyl}-8-methylquinazolin-4-yl)piperazine-1-carboxylate

• ChemBase编号: 313661
• 分子式: C24H35N5O3
• 平均质量: 441.5664
• 单一同位素质量: 441.27399001
• SMILES: c1(c2c(nc(n1)CN1C(COC)CCCC1)c(ccc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: COCC1CCCCN1Cc1nc(N2CCN(CC2)C(=O)OCC)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H35N5O3/c1-4-32-24(30)28-14-12-27(13-15-28)23-20-10-7-8-18(2)22(20)25-21(26-23)16-29-11-6-5-9-19(29)17-31-3/h7-8,10,19H,4-6,9,11-17H2,1-3H3
• InChIKey: QUCHFQGNHULLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{[2-(methoxymethyl)piperidin-1-yl]methyl}-8-methylquinazolin-4-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{[2-(methoxymethyl)piperidin-1-yl]methyl}-8-methylquinazolin-4-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(2-{[2-(methoxymethyl)-1-piperidinyl]methyl}-8-methyl-4-quinazolinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8420086
• LogD (pH = 7.4): 3.9288967
• Log P: 3.9961202
• 摩尔折射率: 126.1864 cm^3
• 极化性: 49.231224 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.47
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4